5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile

C32H42N6O3 — CID 68733985

About 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile

5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile (PubChem CID 68733985) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile
• PubChem CID: 68733985
• Molecular Formula: C32H42N6O3
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.33
• IUPAC Name: 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile
• SMILES: CCCCC1CN(c2ccccn2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2
• InChI: InChI=1S/C32H42N6O3/c1-5-6-9-25-22-38(27-10-7-8-15-34-27)30(40)41-32(25)13-18-37(19-14-32)31(4)11-16-36(17-12-31)29(39)28-23(2)20-26(21-33)35-24(28)3/h7-8,10,15,20,25H,5-6,9,11-14,16-19,22H2,1-4H3
• InChIKey: ZSRDTONGQAJOKE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 102.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile?

The IUPAC name of 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile (CID 68733985) is 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile.

What is the SMILES notation for 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile?

The canonical SMILES for 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile is CCCCC1CN(c2ccccn2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2.

What is the InChIKey of 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile?

The InChIKey is ZSRDTONGQAJOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-5-6-9-25-22-38(27-10-7-8-15-34-27)30(40)41-32(25)13-18-37(19-14-32)31(4)11-16-36(17-12-31)29(39)28-23(2)20-26(21-33)35-24(28)3/h7-8,10,15,20,25H,5-6,9,11-14,16-19,22H2,1-4H3.

What are the key properties of 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile?

5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile has a molecular weight of 558.73 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(5-butyl-2-oxo-3-pyridin-2-yl-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile is sourced from PubChem (CID 68733985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).